27 research outputs found
Quantum information-based analysis of electron-deficient bonds
Recently, the correlation theory of the chemical bond was developed, which
applies concepts of quantum information theory for the characterization of
chemical bonds, based on the multiorbital correlations within the molecule.
Here for the first time, we extend the use of this mathematical toolbox for the
description of electron-deficient bonds. We start by verifying the theory on
the textbook example of a molecule with three-center two-electron bonds, namely
the diborane(6). We then show that the correlation theory of the chemical bond
is able to properly describe bonding situation in more exotic molecules which
have been synthetized and characterized only recently, in particular the
diborane molecule with four hydrogen atoms [diborane(4)] and neutral zerovalent
s-block beryllium complex, whose surprising stability was attributed to a
strong three-center two-electron bond stretching across the C-Be-C core.
Our approach is of a high importance especially in the light of a constant
chase after novel compounds with extraordinary properties where the bonding is
expected to be unusual